2-(1-{[2-(cyclopentanesulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}piperidin-2-yl)ethan-1-ol

• ChemBase编号: 572982
• 分子式: C20H35N3O4S
• 平均质量: 413.5746
• 单一同位素质量: 413.23482762
• SMILES: c1(S(=O)(=O)C2CCCC2)n(c(cn1)CN1C(CCO)CCCC1)CCCOC
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C1CCCC1)CN1CCCCC1CCO
• InChI: InChI=1S/C20H35N3O4S/c1-27-14-6-12-23-18(16-22-11-5-4-7-17(22)10-13-24)15-21-20(23)28(25,26)19-8-2-3-9-19/h15,17,19,24H,2-14,16H2,1H3
• InChIKey: CKHGWVBSTQRFJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[2-(cyclopentanesulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}piperidin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(1-{[2-(cyclopentanesulfonyl)-3-(3-methoxypropyl)imidazol-4-yl]methyl}piperidin-2-yl)ethanol
• 别名: 2-(1-{[2-(cyclopentylsulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}-2-piperidinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.924108
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9519344
• LogD (pH = 7.4): 1.4061157
• Log P: 1.4164637
• 摩尔折射率: 110.9326 cm^3
• 极化性: 43.93142 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.93
• LOG S: -1.66
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 9